dalbavancin (CHEBI:82721)

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CHEBI:82721 - dalbavancin

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ChEBI ID	CHEBI:82721
ChEBI Name	dalbavancin
Stars
Definition	A semisynthetic glycopeptide used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA.
Last Modified	22 February 2017
Submitter	tmorrison
Downloads	Molfile

Formula	C88H100Cl2N10O28
Net Charge	0
Average Mass	1816.716
Monoisotopic Mass	1814.60856
SMILES	CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O
InChI	InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1
InChIKey	KGPGQDLTDHGEGT-SZUNQUCBSA-N

Wikipedia

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	antibacterial drug A drug used to treat or prevent bacterial infections. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Application:	antibacterial drug A drug used to treat or prevent bacterial infections.

ChEBI Ontology

Outgoing Relation(s)
	dalbavancin (CHEBI:82721) has role antibacterial drug (CHEBI:36047)
	dalbavancin (CHEBI:82721) has role antimicrobial agent (CHEBI:33281)
	dalbavancin (CHEBI:82721) is a carbohydrate acid derivative (CHEBI:63436)
	dalbavancin (CHEBI:82721) is a glycopeptide (CHEBI:24396)
	dalbavancin (CHEBI:82721) is a monosaccharide derivative (CHEBI:63367)
	dalbavancin (CHEBI:82721) is a semisynthetic derivative (CHEBI:72588)

INN	Source
dalbavancin	KEGG DRUG

Synonyms	Source
BI397	ChemIDplus
BI 397	ChemIDplus
dalbavancin B₀	ChEBI

Manual Xrefs	Databases
D03640	KEGG DRUG
Dalbavancin	Wikipedia
777	DrugCentral

Registry Numbers	Sources
Reaxys:9839185	Reaxys
CAS:171500-79-1	KEGG DRUG
CAS:171500-79-1	ChemIDplus

Citations